ethyl 6-[(3-carbamoylmorpholin-4-yl)methyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-3-yl-1,4-dihydropyrimidine-5-carboxylate

C24H25ClFN5O4 — CID 130214771

IUPACethyl 6-[(3-carbamoylmorpholin-4-yl)methyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-3-yl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCOCC2C(N)=O)NC(c2cccnc2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C24H25ClFN5O4/c1-2-35-24(33)20-18(12-31-8-9-34-13-19(31)22(27)32)29-23(14-4-3-7-28-11-14)30-21(20)16-6-5-15(26)10-17(16)25/h3-7,10-11,19,21H,2,8-9,12-13H2,1H3,(H2,27,32)(H,29,30)
InChIKeyKBXLOGFXLLWSTJ-UHFFFAOYSA-N
MW501.95 g/mol
LogP1.97
Rot. Bonds7

About ethyl 6-[(3-carbamoylmorpholin-4-yl)methyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-3-yl-1,4-dihydropyrimidine-5-carboxylate

ethyl 6-[(3-carbamoylmorpholin-4-yl)methyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-3-yl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 130214771) has the molecular formula C24H25ClFN5O4 and a molecular weight of 501.95 g/mol. Its IUPAC name is ethyl 6-[(3-carbamoylmorpholin-4-yl)methyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-3-yl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3-carbamoylmorpholin-4-yl)methyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-3-yl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID130214771
Molecular FormulaC24H25ClFN5O4
Molecular Weight501.95 g/mol
Exact Mass501.16
IUPAC Nameethyl 6-[(3-carbamoylmorpholin-4-yl)methyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-3-yl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCOCC2C(N)=O)NC(c2cccnc2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C24H25ClFN5O4/c1-2-35-24(33)20-18(12-31-8-9-34-13-19(31)22(27)32)29-23(14-4-3-7-28-11-14)30-21(20)16-6-5-15(26)10-17(16)25/h3-7,10-11,19,21H,2,8-9,12-13H2,1H3,(H2,27,32)(H,29,30)
InChIKeyKBXLOGFXLLWSTJ-UHFFFAOYSA-N
XLogP1.97
TPSA119.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.95
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(3-fluoro-5-methyl-2-pyridinyl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CID 118118222
4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(4-methyl-2-pyridinyl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CID 146182550
4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CID 152831139
4-[[4-(2,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CID 90001115
4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CID 73295969
(3S)-4-[[(4R)-4-(2,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CID 73331545
4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(furan-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CID 73296879
4-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CID 73295971
methyl (E)-3-[6-[[(3S)-3-carbamoylmorpholin-4-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-5-yl]prop-2-enoate
CID 146290253
ethyl 4-(4-fluoro-2-methylphenyl)-6-[[3-(methoxycarbamoyl)morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 123779684
4-[[4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CID 90042616
(3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid;methanesulfonic acid
CID 135325988

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3-carbamoylmorpholin-4-yl)methyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-3-yl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(3-carbamoylmorpholin-4-yl)methyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-3-yl-1,4-dihydropyrimidine-5-carboxylate (CID 130214771) is ethyl 6-[(3-carbamoylmorpholin-4-yl)methyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-3-yl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(3-carbamoylmorpholin-4-yl)methyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-3-yl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(3-carbamoylmorpholin-4-yl)methyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-3-yl-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCOCC2C(N)=O)NC(c2cccnc2)=NC1c1ccc(F)cc1Cl.
What is the InChIKey of ethyl 6-[(3-carbamoylmorpholin-4-yl)methyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-3-yl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is KBXLOGFXLLWSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN5O4/c1-2-35-24(33)20-18(12-31-8-9-34-13-19(31)22(27)32)29-23(14-4-3-7-28-11-14)30-21(20)16-6-5-15(26)10-17(16)25/h3-7,10-11,19,21H,2,8-9,12-13H2,1H3,(H2,27,32)(H,29,30).
What are the key properties of ethyl 6-[(3-carbamoylmorpholin-4-yl)methyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-3-yl-1,4-dihydropyrimidine-5-carboxylate?
ethyl 6-[(3-carbamoylmorpholin-4-yl)methyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-3-yl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 501.95 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3-carbamoylmorpholin-4-yl)methyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-3-yl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 130214771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).